Information card for entry 2003713

Structure parameters

• Chemical name: 4-(9,10-Dihydro-4H-benzo[4,5]cyclohepta[1,2-b]thien-4-ylidene)- 1-methylpiperidinium hydrogen malate
• Formula: C23 H27 N O5 S
• Calculated formula: C27 H32 N O10 S
• Title of publication: 4-(9,10-Dihydro-4<i>H</i>-benzo[4,5]cyclohepta[1,2-<i>b</i>]thien-4-ylidene)-1-methylpiperidinium Hydrogen Malate
• Authors of publication: Peeters, O. M.; Blaton, N. M.; De Ranter, C. J.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 7
• Pages of publication: 1435 - 1438
• a: 9.973 ± 0.001 Å
• b: 17.101 ± 0.002 Å
• c: 25.496 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4348.3 ± 0.8 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P c a b
• Hall space group symbol: -P 2bc 2ac
• Residual factor for all reflections: 0.1952
• Residual factor for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections: 0.1411
• Weighted residual factors for significantly intense reflections: 0.0909
• Goodness-of-fit parameter for all reflections: 1.136
• Goodness-of-fit parameter for significantly intense reflections: 1.415
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No